2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide

C16H19N3O4S — CID 136616778

IUPAC2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
SMILESCNC(=O)Cc1cc(=O)[nH]c(SCc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C16H19N3O4S/c1-17-14(20)6-11-7-15(21)19-16(18-11)24-9-10-4-12(22-2)8-13(5-10)23-3/h4-5,7-8H,6,9H2,1-3H3,(H,17,20)(H,18,19,21)
InChIKeyNUPSGGBGEUSOAL-UHFFFAOYSA-N
MW349.41 g/mol
LogP1.37
Rot. Bonds7

About 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide

2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide (PubChem CID 136616778) has the molecular formula C16H19N3O4S and a molecular weight of 349.41 g/mol. Its IUPAC name is 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
PubChem CID136616778
Molecular FormulaC16H19N3O4S
Molecular Weight349.41 g/mol
Exact Mass349.11
IUPAC Name2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide
SMILESCNC(=O)Cc1cc(=O)[nH]c(SCc2cc(OC)cc(OC)c2)n1
InChIInChI=1S/C16H19N3O4S/c1-17-14(20)6-11-7-15(21)19-16(18-11)24-9-10-4-12(22-2)8-13(5-10)23-3/h4-5,7-8H,6,9H2,1-3H3,(H,17,20)(H,18,19,21)
InChIKeyNUPSGGBGEUSOAL-UHFFFAOYSA-N
XLogP1.37
TPSA93.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.41
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(3-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615935
N-methyl-2-[2-[(3-nitrophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136616776
N-(4-acetamidophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615948
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[2-(4-methoxyphenyl)ethyl]acetamide
CID 136615742
2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-(pyridin-4-ylmethyl)acetamide
CID 136615866
N-cyclohexyl-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615890
2-[2-[(4-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-[(3-methoxyphenyl)methyl]acetamide
CID 136615821
N-(2,5-dimethoxyphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615861
N-(3-fluorophenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615857
N-[(2-methoxyphenyl)methyl]-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615893
N-(2,4-dimethylphenyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 136615921
N-(cyclohexylmethyl)-2-[2-[(3-methoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
CID 135952709

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The IUPAC name of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide (CID 136616778) is 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide.
What is the SMILES notation for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The canonical SMILES for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide is CNC(=O)Cc1cc(=O)[nH]c(SCc2cc(OC)cc(OC)c2)n1.
What is the InChIKey of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
The InChIKey is NUPSGGBGEUSOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O4S/c1-17-14(20)6-11-7-15(21)19-16(18-11)24-9-10-4-12(22-2)8-13(5-10)23-3/h4-5,7-8H,6,9H2,1-3H3,(H,17,20)(H,18,19,21).
What are the key properties of 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide?
2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide has a molecular weight of 349.41 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(3,5-dimethoxyphenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]-N-methylacetamide is sourced from PubChem (CID 136616778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).